Information card for entry 7215751

Structure parameters

• Formula: C10 H9 N3 O3
• Calculated formula: C10 H9 N3 O3
• SMILES: c1(ccccc1n1cc(CO)nn1)C(=O)O
• Title of publication: Substituent effect on the formation of helical to layered hydrogen bond network in hydroxyl and carboxyl substituted 1-aryl-1H-1,2,3-triazoles.
• Authors of publication: Sankararaman, Sethuraman; V, Ramkumar; Sureshbabu, Beemineni
• Journal of publication: CrystEngComm
• Year of publication: 2014
• a: 5.2611 ± 0.0002 Å
• b: 9.6714 ± 0.0004 Å
• c: 19.3615 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 985.16 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No